MassBank Record: BS003115



 4-Methylumbelliferone; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003115
RECORD_TITLE: 4-Methylumbelliferone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.09.04)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: 4-Methylumbelliferone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C10H8O3 CH$EXACT_MASS: 176.0473 CH$SMILES: C(C1=C(C(=O)OC2=C1C(=C(C(=C2[H])O[H])[H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 CH$LINK: INCHIKEY HSHNITRMYYLLCV-UHFFFAOYSA-N CH$LINK: CAS 5980-33-6 CH$LINK: COMPTOX DTXSID8025670
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.035 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.88-3005.47 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 345.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0900000000-7310a945d17eac4e2059 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 147.045 13 13 175.041 999 999 176.043 131 131 177.045 12 12 756.091 26 26 757.096 11 11 //

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